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LaCe3Os

Alexandria ALEX

Alex-ID: agm005779418 · Space group: P2_1/m (#11)

Basic Information

Formula
LaCe3Os
Alex-ID
agm005779418
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
270.21
ų
Cell a
6.6298
Å
Cell b
6.6665
Å
Cell c
6.1244
Å
α angle
90.00
°
β angle
86.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Os
La
2.00 · 20.0%
Ce
6.00 · 60.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.0717
eV/atom
Corrected total energy
-68.6346
eV
Raw total energy
-68.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8485
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5494_spg11

Decomposition

Ce7Os3 Ce La4Os

Computed at

2023-07-04 13:06:41.556317

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779418).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005779418
data_agm005779418
_cell_length_a     6.62981
_cell_length_b     6.66650
_cell_length_c     6.12443
_cell_angle_alpha  90.00036
_cell_angle_beta   86.59823
_cell_angle_gamma  89.99909
_cell_volume       270.20873
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.12000 0.75000 0.62165 1.00000
  La2 La 0.88000 0.25000 0.37835 1.00000
  Ce1 Ce 0.70687 0.50578 0.92646 1.00000
  Ce2 Ce 0.29313 0.49422 0.07354 1.00000
  Ce3 Ce 0.70686 0.99423 0.92646 1.00000
  Ce4 Ce 0.29314 0.00577 0.07354 1.00000
  Ce5 Ce 0.60246 0.75000 0.42631 1.00000
  Ce6 Ce 0.39754 0.25000 0.57369 1.00000
  Os1 Os 0.95146 0.75000 0.19002 1.00000
  Os2 Os 0.04854 0.25000 0.80998 1.00000
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